id large_stringlengths 35 35 | query large_stringlengths 366 509 | response large_stringlengths 37 102 | scoring_context large_stringlengths 454 547 | task large_stringclasses 10
values | source_smiles large_stringlengths 15 98 | target_smiles large_stringlengths 18 83 | properties dict | instr_idx int64 0 5 | split large_stringclasses 2
values | instr_setting large_stringclasses 1
value | ground_truth large_stringlengths 18 83 | subtask large_stringclasses 10
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
mumoinstruct:train:b5e2cdfd85facabf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.1, "change": 2.5}, "qed": {"source": 0.34, "target": 0.62, "change": 0.28}, "drd2": {"source": 0.06, "target": 0.95, "change": 0.89}, "bbbp": {"source": 0.52, "target": 0.81, "chang... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)cc1 | {
"plogp": {
"source": -21.6,
"target": -19.1,
"change": 2.5
},
"qed": {
"source": 0.34,
"target": 0.62,
"change": 0.28
},
"drd2": {
"source": 0.06,
"target": 0.95,
"change": 0.89
},
"bbbp": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"mutagenici... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:86f86c0a0a67ed88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1ccc(OCS(=O)(=O)O)cc1)NCC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 </SMILES> | {"source_smiles": "CC(Cc1ccc(OCS(=O)(=O)O)cc1)NCC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": 0.45, "target": 1.47, "change": 1.02}, "qed": {"source": 0.56, "target": 0.82, "change": 0.26}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.27, "target": 0.54, "change": 0.27}, "mutag... | bbbp+drd2+plogp | CC(Cc1ccc(OCS(=O)(=O)O)cc1)NCC(O)c1cccc(Cl)c1 | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | {
"plogp": {
"source": 0.45,
"target": 1.47,
"change": 1.02
},
"qed": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.27,
"target": 0.54,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:4970e029eb9ef069 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.28, "target": 0.04, "change": 1.32}, "qed": {"source": 0.58, "target": 0.78, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.51, "target": 0.97, "change": 0... | bbbp+drd2+plogp | O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.28,
"target": 0.04,
"change": 1.32
},
"qed": {
"source": 0.58,
"target": 0.78,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.51,
"target": 0.97,
"change": 0.46
},
"mutagenicit... | 5 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:bccd409890b4e797 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.11, "target": 1.08, "change": 1.19}, "qed": {"source": 0.62, "target": 0.59, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.43, "target": 0.67, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.11,
"target": 1.08,
"change": 1.19
},
"qed": {
"source": 0.62,
"target": 0.59,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.43,
"target": 0.67,
"change": 0.24
},
"mutagenic... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:e7207242b754c3ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)C(NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition... | <SMILES> CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 </SMILES> | {"source_smiles": "CC(O)C(NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O", "properties": {"plogp": {"source": -0.02, "target": 1.88, "change": 1.9}, "qed": {"source": 0.29, "target": 0.34, "change": 0.05}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.04, "target": 0.... | bbbp+drd2+plogp | CC(O)C(NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O | CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 | {
"plogp": {
"source": -0.02,
"target": 1.88,
"change": 1.9
},
"qed": {
"source": 0.29,
"target": 0.34,
"change": 0.05
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.04,
"target": 0.28,
"change": 0.24
},
"mutagenicity... | 2 | train | seen | CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:68006216bf42b6ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1c(N2CCN(O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> COc1c(N2CCN(CC(C)=NNc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 </SMILES> | {"source_smiles": "COc1c(N2CCN(O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12", "properties": {"plogp": {"source": -0.36, "target": 0.98, "change": 1.34}, "qed": {"source": 0.82, "target": 0.34, "change": -0.48}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.49, "target": 0.71, "change": 0.... | bbbp+drd2+plogp | COc1c(N2CCN(O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | COc1c(N2CCN(CC(C)=NNc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | {
"plogp": {
"source": -0.36,
"target": 0.98,
"change": 1.34
},
"qed": {
"source": 0.82,
"target": 0.34,
"change": -0.48
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.49,
"target": 0.71,
"change": 0.22
},
"mutagenic... | 0 | train | seen | COc1c(N2CCN(CC(C)=NNc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | bbbp+drd2+plogp |
mumoinstruct:train:f082f1448c9dd068 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> COc1cc(OC2CCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1", "properties": {"plogp": {"source": -0.08, "target": 1.27, "change": 1.35}, "qed": {"source": 0.29, "target": 0.42, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.3, "change": 0.28}, "bbbp": {"source": 0.36, "target": 0.84... | bbbp+drd2+plogp | COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | COc1cc(OC2CCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | {
"plogp": {
"source": -0.08,
"target": 1.27,
"change": 1.35
},
"qed": {
"source": 0.29,
"target": 0.42,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.3,
"change": 0.28
},
"bbbp": {
"source": 0.36,
"target": 0.84,
"change": 0.48
},
"mutagenicit... | 5 | train | seen | COc1cc(OC2CCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | bbbp+drd2+plogp |
mumoinstruct:train:fa400296c9315191 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc2c(c1)OCO2 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.19, "change": 1.05}, "qed": {"source": 0.59, "target": 0.68, "change": 0.09}, "drd2": {"source": 0.3, "target": 0.86, "change": 0.56}, "bbbp": {"source": 0.68, "target": 0.91, "change": ... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc2c(c1)OCO2 | {
"plogp": {
"source": 0.14,
"target": 1.19,
"change": 1.05
},
"qed": {
"source": 0.59,
"target": 0.68,
"change": 0.09
},
"drd2": {
"source": 0.3,
"target": 0.86,
"change": 0.56
},
"bbbp": {
"source": 0.68,
"target": 0.91,
"change": 0.23
},
"mutagenicity... | 2 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc2c(c1)OCO2 | bbbp+drd2+plogp |
mumoinstruct:train:4b50b4a42196b0d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.11, "change": 1.49}, "qed": {"source": 0.34, "target": 0.66, "change": 0.32}, "drd2": {"source": 0.06, "target": 0.88, "change": 0.82}, "bbbp": {"source": 0.52, "target": 0.84, "cha... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 | {
"plogp": {
"source": -21.6,
"target": -20.11,
"change": 1.49
},
"qed": {
"source": 0.34,
"target": 0.66,
"change": 0.32
},
"drd2": {
"source": 0.06,
"target": 0.88,
"change": 0.82
},
"bbbp": {
"source": 0.52,
"target": 0.84,
"change": 0.32
},
"mutageni... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 | bbbp+drd2+plogp |
mumoinstruct:train:7361a037d873bb0e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1", "properties": {"plogp": {"source": -1.21, "target": 3.83, "change": 5.04}, "qed": {"source": 0.59, "target": 0.24, "change": -0.35}, "drd2": {"source": 0.02, "target": 0.82, "change": 0.8}, "bbbp": {"source": 0.65, "target": 0.89, "change": 0.24}, "mutagenicity... | bbbp+drd2+plogp | COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1 | COc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -1.21,
"target": 3.83,
"change": 5.04
},
"qed": {
"source": 0.59,
"target": 0.24,
"change": -0.35
},
"drd2": {
"source": 0.02,
"target": 0.82,
"change": 0.8
},
"bbbp": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"mutagenici... | 2 | train | seen | COc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:8f9abe3e9bf4860f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1cccc(C#N)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1cccc(C#N)c1)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": -0.04, "target": 1.05, "change": 1.09}, "qed": {"source": 0.77, "target": 0.72, "change": -0.05}, "drd2": {"source": 0.03, "target": 0.39, "change": 0.36}, "bbbp": {"source": 0.59, "target": 0.8, "change": 0.21}, "mut... | bbbp+drd2+plogp | CN(C(=O)CNc1cccc(C#N)c1)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": -0.04,
"target": 1.05,
"change": 1.09
},
"qed": {
"source": 0.77,
"target": 0.72,
"change": -0.05
},
"drd2": {
"source": 0.03,
"target": 0.39,
"change": 0.36
},
"bbbp": {
"source": 0.59,
"target": 0.8,
"change": 0.21
},
"mutagenici... | 5 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:04f1669cd565d5de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cc2ccc(O)cc2oc1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cc2ccc(O)cc2oc1=O", "properties": {"plogp": {"source": 0.83, "target": 1.86, "change": 1.03}, "qed": {"source": 0.28, "target": 0.54, "change": 0.26}, "drd2": {"source": 0.18, "target": 0.74, "change": 0.56}, "bbbp": {"source": 0.22, "target": 0.54,... | bbbp+drd2+plogp | O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cc2ccc(O)cc2oc1=O | O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.83,
"target": 1.86,
"change": 1.03
},
"qed": {
"source": 0.28,
"target": 0.54,
"change": 0.26
},
"drd2": {
"source": 0.18,
"target": 0.74,
"change": 0.56
},
"bbbp": {
"source": 0.22,
"target": 0.54,
"change": 0.32
},
"mutagenicit... | 4 | train | seen | O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:a943ddbb8eea1034 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC(O)COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1 </SMILES> | {"source_smiles": "CNCC(O)COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC", "properties": {"plogp": {"source": 0.92, "target": 2.68, "change": 1.76}, "qed": {"source": 0.53, "target": 0.6, "change": 0.07}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.57, "target": 0.96, "change": 0.39}, "mutageni... | bbbp+drd2+plogp | CNCC(O)COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1 | {
"plogp": {
"source": 0.92,
"target": 2.68,
"change": 1.76
},
"qed": {
"source": 0.53,
"target": 0.6,
"change": 0.07
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.57,
"target": 0.96,
"change": 0.39
},
"mutagenicity... | 5 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a0be15c06651d8db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=CNC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.09, "change": 1.11}, "qed": {"source": 0.64, "target": 0.79, "change": 0.15}, "drd2": {"source": 0.28, "target": 0.97, "change": 0.69}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}... | bbbp+drd2+plogp | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | O=CNC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 0.09,
"change": 1.11
},
"qed": {
"source": 0.64,
"target": 0.79,
"change": 0.15
},
"drd2": {
"source": 0.28,
"target": 0.97,
"change": 0.69
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 5 | train | seen | O=CNC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6bee1f4a3c27f3cc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> Nc1ccccc1CN1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1", "properties": {"plogp": {"source": -5.95, "target": 0.03, "change": 5.98}, "qed": {"source": 0.67, "target": 0.58, "change": -0.09}, "drd2": {"source": 0.0, "target": 0.42, "change": 0.42}, "bbbp": {"source": 0.17, "target": 0.71, "change": 0.54}, "m... | bbbp+drd2+plogp | O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1 | Nc1ccccc1CN1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -5.95,
"target": 0.03,
"change": 5.98
},
"qed": {
"source": 0.67,
"target": 0.58,
"change": -0.09
},
"drd2": {
"source": 0,
"target": 0.42,
"change": 0.42
},
"bbbp": {
"source": 0.17,
"target": 0.71,
"change": 0.54
},
"mutagenicity... | 4 | train | seen | Nc1ccccc1CN1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ed417bde590ce837 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CC1CN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CCO1", "properties": {"plogp": {"source": -0.57, "target": 0.49, "change": 1.06}, "qed": {"source": 0.67, "target": 0.65, "change": -0.02}, "drd2": {"source": 0.01, "target": 0.58, "change": 0.57}, "bbbp": {"source": 0.47, "target": 0.83, "change": ... | bbbp+drd2+plogp | CC1CN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CCO1 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | {
"plogp": {
"source": -0.57,
"target": 0.49,
"change": 1.06
},
"qed": {
"source": 0.67,
"target": 0.65,
"change": -0.02
},
"drd2": {
"source": 0.01,
"target": 0.58,
"change": 0.57
},
"bbbp": {
"source": 0.47,
"target": 0.83,
"change": 0.36
},
"mutagenic... | 0 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:979764e849489bdf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.15, "target": 1.43, "change": 1.28}, "qed": {"source": 0.51, "target": 0.53, "change": 0.02}, "drd2": {"source": 0.23, "target": 0.57, "change": 0.34}, "bbbp": {"source": 0.28, "target": 0.81, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.15,
"target": 1.43,
"change": 1.28
},
"qed": {
"source": 0.51,
"target": 0.53,
"change": 0.02
},
"drd2": {
"source": 0.23,
"target": 0.57,
"change": 0.34
},
"bbbp": {
"source": 0.28,
"target": 0.81,
"change": 0.53
},
"mutagenicit... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:cca71607d124555e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO", "properties": {"plogp": {"source": -0.47, "target": 1.39, "change": 1.86}, "qed": {"source": 0.34, "target": 0.7, "change": 0.36}, "drd2": {"source": 0.17, "target": 0.85, "change": 0.68}, "bbbp": {"source": 0.26, "target": 0.54, "change": 0.28}, "mutagenici... | bbbp+drd2+plogp | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.47,
"target": 1.39,
"change": 1.86
},
"qed": {
"source": 0.34,
"target": 0.7,
"change": 0.36
},
"drd2": {
"source": 0.17,
"target": 0.85,
"change": 0.68
},
"bbbp": {
"source": 0.26,
"target": 0.54,
"change": 0.28
},
"mutagenicit... | 2 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:bdac15e62d656d4a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)COCC12CCN(C(=O)c1cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CCN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 </SMILES> | {"source_smiles": "CN1C(=O)COCC12CCN(C(=O)c1cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]1)CC2", "properties": {"plogp": {"source": 0.19, "target": 1.69, "change": 1.5}, "qed": {"source": 0.44, "target": 0.4, "change": -0.04}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.46, "target": 0.76, "chan... | bbbp+drd2+plogp | CN1C(=O)COCC12CCN(C(=O)c1cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]1)CC2 | CCN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 | {
"plogp": {
"source": 0.19,
"target": 1.69,
"change": 1.5
},
"qed": {
"source": 0.44,
"target": 0.4,
"change": -0.04
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.46,
"target": 0.76,
"change": 0.3
},
"mutagenicity":... | 4 | train | seen | CCN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:5b91d99baac6ed9a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCO)c1cccc2c(=O)n(-c3cccc(Cl)c3)c(=O)[nH]c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc2c(=O)n(-c3cccc(Cl)c3)c(=O)[nH]c12 </SMILES> | {"source_smiles": "O=C(NCCO)c1cccc2c(=O)n(-c3cccc(Cl)c3)c(=O)[nH]c12", "properties": {"plogp": {"source": 0.19, "target": 1.94, "change": 1.75}, "qed": {"source": 0.65, "target": 0.45, "change": -0.2}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.42, "target": 0.72, "change": 0.3}, "mut... | bbbp+drd2+plogp | O=C(NCCO)c1cccc2c(=O)n(-c3cccc(Cl)c3)c(=O)[nH]c12 | O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc2c(=O)n(-c3cccc(Cl)c3)c(=O)[nH]c12 | {
"plogp": {
"source": 0.19,
"target": 1.94,
"change": 1.75
},
"qed": {
"source": 0.65,
"target": 0.45,
"change": -0.2
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.42,
"target": 0.72,
"change": 0.3
},
"mutagenicity": ... | 0 | train | seen | O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc2c(=O)n(-c3cccc(Cl)c3)c(=O)[nH]c12 | bbbp+drd2+plogp |
mumoinstruct:train:703bd9bbe41a8e23 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccccn5)CC4)c(c32)S1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccccc5C(F)(F)F)CC4)c(c32)S1 </SMILES> | {"source_smiles": "CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccccn5)CC4)c(c32)S1", "properties": {"plogp": {"source": 0.23, "target": 1.27, "change": 1.04}, "qed": {"source": 0.67, "target": 0.5, "change": -0.17}, "drd2": {"source": 0.01, "target": 0.34, "change": 0.33}, "bbbp": {"source": 0.16, "target": 0.48, "change": 0... | bbbp+drd2+plogp | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccccn5)CC4)c(c32)S1 | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccccc5C(F)(F)F)CC4)c(c32)S1 | {
"plogp": {
"source": 0.23,
"target": 1.27,
"change": 1.04
},
"qed": {
"source": 0.67,
"target": 0.5,
"change": -0.17
},
"drd2": {
"source": 0.01,
"target": 0.34,
"change": 0.33
},
"bbbp": {
"source": 0.16,
"target": 0.48,
"change": 0.32
},
"mutagenicit... | 4 | train | seen | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccccc5C(F)(F)F)CC4)c(c32)S1 | bbbp+drd2+plogp |
mumoinstruct:train:3a3d4a1ba51a3316 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nc(Cn3ncnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition ... | <SMILES> COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nc(Cn3ncnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1", "properties": {"plogp": {"source": 0.32, "target": 2.06, "change": 1.74}, "qed": {"source": 0.3, "target": 0.34, "change": 0.04}, "drd2": {"source": 0.06, "target": 0.27, "change": 0.21}, "bbbp": {"source": 0.41, "target": 0.6... | bbbp+drd2+plogp | COc1ccc(-n2nc(Cn3ncnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | {
"plogp": {
"source": 0.32,
"target": 2.06,
"change": 1.74
},
"qed": {
"source": 0.3,
"target": 0.34,
"change": 0.04
},
"drd2": {
"source": 0.06,
"target": 0.27,
"change": 0.21
},
"bbbp": {
"source": 0.41,
"target": 0.62,
"change": 0.21
},
"mutagenicity... | 2 | train | seen | COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:a8b6931f2f0f3e20 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21", "properties": {"plogp": {"source": -1.32, "target": 0.56, "change": 1.88}, "qed": {"source": 0.58, "target": 0.76, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.5, "change": 0.49}, "bbbp": {"source": 0.03, "target": 0.6, "change": 0.57}... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | {
"plogp": {
"source": -1.32,
"target": 0.56,
"change": 1.88
},
"qed": {
"source": 0.58,
"target": 0.76,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.5,
"change": 0.49
},
"bbbp": {
"source": 0.03,
"target": 0.6,
"change": 0.57
},
"mutagenicity... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:7d5431db8152df54 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cnc(N2CCNCC2)nc1)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CN1CCN(CCc2cccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)c2)CC1 </SMILES> | {"source_smiles": "O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cnc(N2CCNCC2)nc1)C1CC1", "properties": {"plogp": {"source": 2.07, "target": 3.38, "change": 1.31}, "qed": {"source": 0.31, "target": 0.24, "change": -0.07}, "drd2": {"source": 0.05, "target": 0.45, "change": 0.4}, "bbbp": {"source": 0.42, "target": 0.78, "cha... | bbbp+drd2+plogp | O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cnc(N2CCNCC2)nc1)C1CC1 | CN1CCN(CCc2cccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)c2)CC1 | {
"plogp": {
"source": 2.07,
"target": 3.38,
"change": 1.31
},
"qed": {
"source": 0.31,
"target": 0.24,
"change": -0.07
},
"drd2": {
"source": 0.05,
"target": 0.45,
"change": 0.4
},
"bbbp": {
"source": 0.42,
"target": 0.78,
"change": 0.36
},
"mutagenicit... | 0 | train | seen | CN1CCN(CCc2cccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:0532f71d44bd8c8f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCO)CC3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCO)CC3)c2)n1", "properties": {"plogp": {"source": 1.12, "target": 2.5, "change": 1.38}, "qed": {"source": 0.28, "target": 0.36, "change": 0.08}, "drd2": {"source": 0.2, "target": 0.42, "change": 0.22}, "bbbp": {"source": 0.25, "target": 0.62, ... | bbbp+drd2+plogp | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCO)CC3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 | {
"plogp": {
"source": 1.12,
"target": 2.5,
"change": 1.38
},
"qed": {
"source": 0.28,
"target": 0.36,
"change": 0.08
},
"drd2": {
"source": 0.2,
"target": 0.42,
"change": 0.22
},
"bbbp": {
"source": 0.25,
"target": 0.62,
"change": 0.37
},
"mutagenicity"... | 5 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 | bbbp+drd2+plogp |
mumoinstruct:train:b6dd88ea3fcaf203 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCN1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CCc2ccccc2C(F)(F)F)CC1 </SMILES> | {"source_smiles": "COCCN1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1", "properties": {"plogp": {"source": 0.11, "target": 1.73, "change": 1.62}, "qed": {"source": 0.54, "target": 0.33, "change": -0.21}, "drd2": {"source": 0.08, "target": 0.72, "change": 0.64}, "bbbp": {"source": 0.54, "target": 0.76, "change": 0.22}, "... | bbbp+drd2+plogp | COCCN1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1 | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CCc2ccccc2C(F)(F)F)CC1 | {
"plogp": {
"source": 0.11,
"target": 1.73,
"change": 1.62
},
"qed": {
"source": 0.54,
"target": 0.33,
"change": -0.21
},
"drd2": {
"source": 0.08,
"target": 0.72,
"change": 0.64
},
"bbbp": {
"source": 0.54,
"target": 0.76,
"change": 0.22
},
"mutagenici... | 1 | train | seen | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CCc2ccccc2C(F)(F)F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1df4d90d5a69a2c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wat... | <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4CCCF)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -25.64, "change": 2.83}, "qed": {"source": 0.3, "target": 0.58, "change": 0.28}, "drd2": {"source": 0.04, "target": 0.85, "change": 0.81}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4c(c5ccccc5n4CCCF)CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -25.64,
"change": 2.83
},
"qed": {
"source": 0.3,
"target": 0.58,
"change": 0.28
},
"drd2": {
"source": 0.04,
"target": 0.85,
"change": 0.81
},
"bbbp": {
"source": 0.64,
"target": 0.99,
"change": 0.35
},
"mutageni... | 0 | train | seen | Oc1ccc2c3c1OC1c4c(c5ccccc5n4CCCF)CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:d6b7b34af461e396 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccccc5Cl)C4)cc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1", "properties": {"plogp": {"source": 0.62, "target": 2.15, "change": 1.53}, "qed": {"source": 0.51, "target": 0.44, "change": -0.07}, "drd2": {"source": 0.1, "target": 0.43, "change": 0.33}, "bbbp": {"source": 0.54, "target": 0.77, "change": 0.2... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1 | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccccc5Cl)C4)cc23)ccn1 | {
"plogp": {
"source": 0.62,
"target": 2.15,
"change": 1.53
},
"qed": {
"source": 0.51,
"target": 0.44,
"change": -0.07
},
"drd2": {
"source": 0.1,
"target": 0.43,
"change": 0.33
},
"bbbp": {
"source": 0.54,
"target": 0.77,
"change": 0.23
},
"mutagenicit... | 4 | train | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccccc5Cl)C4)cc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:dcf88bb9f0e4fac9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-w... | <SMILES> Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.88, "change": 3.15}, "qed": {"source": 0.25, "target": 0.67, "change": 0.42}, "drd2": {"source": 0.03, "target": 0.95, "change": 0.92}, "bbbp": {"source":... | bbbp+drd2+plogp | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.88,
"change": 3.15
},
"qed": {
"source": 0.25,
"target": 0.67,
"change": 0.42
},
"drd2": {
"source": 0.03,
"target": 0.95,
"change": 0.92
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagen... | 4 | train | seen | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:55214d520b364219 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CN1CCC23c4c5ccc(N)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.78, "target": -28.09, "change": 2.69}, "qed": {"source": 0.33, "target": 0.55, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.55, "target": 0.98, "chang... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(N)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.78,
"target": -28.09,
"change": 2.69
},
"qed": {
"source": 0.33,
"target": 0.55,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutageni... | 5 | train | seen | CN1CCC23c4c5ccc(N)c4OC2C(O)C=CC3C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:b202421c804807e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.11, "target": 0.95, "change": 1.06}, "qed": {"source": 0.62, "target": 0.53, "change": -0.09}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.43, "target": 0.82, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.11,
"target": 0.95,
"change": 1.06
},
"qed": {
"source": 0.62,
"target": 0.53,
"change": -0.09
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.43,
"target": 0.82,
"change": 0.39
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:e09944df66834ee2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCC(N5CCC(F)C5)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 1.57, "target": 2.73, "change": 1.16}, "qed": {"source": 0.28, "target": 0.33, "change": 0.05}, "drd2": {"source": 0.02, "target": 0.49, "change": 0.47}, "bbbp": {"source": 0.45, "target": 0.84, "... | bbbp+drd2+plogp | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCC(N5CCC(F)C5)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 1.57,
"target": 2.73,
"change": 1.16
},
"qed": {
"source": 0.28,
"target": 0.33,
"change": 0.05
},
"drd2": {
"source": 0.02,
"target": 0.49,
"change": 0.47
},
"bbbp": {
"source": 0.45,
"target": 0.84,
"change": 0.39
},
"mutagenicit... | 4 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCC(N5CCC(F)C5)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+plogp |
mumoinstruct:train:2d87bdc5995b935e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(CC(O)COC2CCCc3ccccc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your re... | <SMILES> CCOc1ccccc1N1CCN(CC(O)COC2CCCc3ccccc32)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCN(CC(O)COC2CCCc3ccccc32)CC1", "properties": {"plogp": {"source": -2.66, "target": 1.07, "change": 3.73}, "qed": {"source": 0.82, "target": 0.72, "change": -0.1}, "drd2": {"source": 0.1, "target": 0.98, "change": 0.88}, "bbbp": {"source": 0.63, "target": 0.96, "change": 0.33}, "mutagenicity":... | bbbp+drd2+plogp | C[NH+]1CCN(CC(O)COC2CCCc3ccccc32)CC1 | CCOc1ccccc1N1CCN(CC(O)COC2CCCc3ccccc32)CC1 | {
"plogp": {
"source": -2.66,
"target": 1.07,
"change": 3.73
},
"qed": {
"source": 0.82,
"target": 0.72,
"change": -0.1
},
"drd2": {
"source": 0.1,
"target": 0.98,
"change": 0.88
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicit... | 1 | train | seen | CCOc1ccccc1N1CCN(CC(O)COC2CCCc3ccccc32)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:036849b75491a42b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -19.67, "change": 9.51}, "qed": {"source": 0.16, "target": 0.73, "change": 0.57}, "drd2": {"source": 0.03, "target": 0.87, "change": 0.84}, "bbbp": {"sourc... | bbbp+drd2+plogp | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.18,
"target": -19.67,
"change": 9.51
},
"qed": {
"source": 0.16,
"target": 0.73,
"change": 0.57
},
"drd2": {
"source": 0.03,
"target": 0.87,
"change": 0.84
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutageni... | 4 | train | seen | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:f824d465c1393ea6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> OC(CN1CCN(Cc2cc(F)ccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -1.42, "target": 0.56, "change": 1.98}, "qed": {"source": 0.83, "target": 0.53, "change": -0.3}, "drd2": {"source": 0.04, "target": 0.29, "change": 0.25}, "bbbp": {"source": 0.67, "target": 0.89, "change": 0.22}, "mutagenicity":... | bbbp+drd2+plogp | OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F | OC(CN1CCN(Cc2cc(F)ccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -1.42,
"target": 0.56,
"change": 1.98
},
"qed": {
"source": 0.83,
"target": 0.53,
"change": -0.3
},
"drd2": {
"source": 0.04,
"target": 0.29,
"change": 0.25
},
"bbbp": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"mutagenici... | 1 | train | seen | OC(CN1CCN(Cc2cc(F)ccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:e7165b75a2a63d39 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CN1CCC23c4c5ccc(N)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.29, "target": -28.09, "change": 2.2}, "qed": {"source": 0.35, "target": 0.55, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.51, "target": 0.98, "change"... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(N)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.29,
"target": -28.09,
"change": 2.2
},
"qed": {
"source": 0.35,
"target": 0.55,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.51,
"target": 0.98,
"change": 0.47
},
"mutagenici... | 1 | train | seen | CN1CCC23c4c5ccc(N)c4OC2C(O)C=CC3C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:72f8c998ecb744bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6cccnc6c5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.0, "target": 3.65, "change": 1.65}, "qed": {"source": 0.31, "target": 0.33, "change": 0.02}, "drd2": {"source": 0.23, "target": 0.45, "change": 0.22}, "bbbp": {"source": 0.52, "target":... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6cccnc6c5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2,
"target": 3.65,
"change": 1.65
},
"qed": {
"source": 0.31,
"target": 0.33,
"change": 0.02
},
"drd2": {
"source": 0.23,
"target": 0.45,
"change": 0.22
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenicity":... | 2 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6cccnc6c5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:8c3ed87f4c709078 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)o1 </SMILES> | {"source_smiles": "O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1", "properties": {"plogp": {"source": -5.95, "target": 0.17, "change": 6.12}, "qed": {"source": 0.67, "target": 0.58, "change": -0.09}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.17, "target": 0.62, "change": 0.45}, "m... | bbbp+drd2+plogp | O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1 | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)o1 | {
"plogp": {
"source": -5.95,
"target": 0.17,
"change": 6.12
},
"qed": {
"source": 0.67,
"target": 0.58,
"change": -0.09
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.17,
"target": 0.62,
"change": 0.45
},
"mutagenicity... | 5 | train | seen | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)o1 | bbbp+drd2+plogp |
mumoinstruct:train:f99d4aabfdc25838 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(c3cnccn3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> O=C(O)c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(c3cnccn3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.53, "target": 1.75, "change": 1.22}, "qed": {"source": 0.76, "target": 0.75, "change": -0.01}, "drd2": {"source": 0.08, "target": 0.47, "change": 0.39}, "bbbp": {"source": 0.64, "target": 0.88, "change": 0.24}, "mutage... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(c3cnccn3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.53,
"target": 1.75,
"change": 1.22
},
"qed": {
"source": 0.76,
"target": 0.75,
"change": -0.01
},
"drd2": {
"source": 0.08,
"target": 0.47,
"change": 0.39
},
"bbbp": {
"source": 0.64,
"target": 0.88,
"change": 0.24
},
"mutagenici... | 2 | train | seen | O=C(O)c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:f16637413d966bb2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-w... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.95, "change": 3.08}, "qed": {"source": 0.25, "target": 0.6, "change": 0.35}, "drd2": {"source": 0.03, "target": 0.98, "change": 0.95}, "bbbp": {"source": ... | bbbp+drd2+plogp | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.95,
"change": 3.08
},
"qed": {
"source": 0.25,
"target": 0.6,
"change": 0.35
},
"drd2": {
"source": 0.03,
"target": 0.98,
"change": 0.95
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutageni... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:2e0a48b75178fd09 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.05, "target": 1.27, "change": 1.22}, "qed": {"source": 0.46, "target": 0.57, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.44, "target": 0.8, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.05,
"target": 1.27,
"change": 1.22
},
"qed": {
"source": 0.46,
"target": 0.57,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.44,
"target": 0.8,
"change": 0.36
},
"mutagenicity... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:40afa71a98c8d52a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 </SMILES> | {"source_smiles": "CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1", "properties": {"plogp": {"source": 0.06, "target": 1.19, "change": 1.13}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.4, "target": 0.66, "change": 0.26}, "bbbp": {"source": 0.57, "target": 0.97, "change": 0.4}, "mu... | bbbp+drd2+plogp | CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 | CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 | {
"plogp": {
"source": 0.06,
"target": 1.19,
"change": 1.13
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenicity":... | 0 | train | seen | CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3d1cbf0f4dd6ec32 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partiti... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12", "properties": {"plogp": {"source": -0.59, "target": 1.01, "change": 1.6}, "qed": {"source": 0.22, "target": 0.45, "change": 0.23}, "drd2": {"source": 0.27, "target": 0.91, "change": 0.64}, "bbbp": {"source": 0.19, "target":... | bbbp+drd2+plogp | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | {
"plogp": {
"source": -0.59,
"target": 1.01,
"change": 1.6
},
"qed": {
"source": 0.22,
"target": 0.45,
"change": 0.23
},
"drd2": {
"source": 0.27,
"target": 0.91,
"change": 0.64
},
"bbbp": {
"source": 0.19,
"target": 0.6,
"change": 0.41
},
"mutagenicity... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:d4575bdec8e77c89 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.44, "change": 1.3}, "qed": {"source": 0.59, "target": 0.75, "change": 0.16}, "drd2": {"source": 0.3, "target": 0.78, "change": 0.48}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.14,
"target": 1.44,
"change": 1.3
},
"qed": {
"source": 0.59,
"target": 0.75,
"change": 0.16
},
"drd2": {
"source": 0.3,
"target": 0.78,
"change": 0.48
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity"... | 1 | train | seen | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:fac6fd4689fa0caa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -25.88, "change": 3.3}, "qed": {"source": 0.16, "target": 0.67, "change": 0.51}, "drd2": {"source": 0.03, "target": 0.95, "change": 0.92}, "bbbp": {"source... | bbbp+drd2+plogp | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -25.88,
"change": 3.3
},
"qed": {
"source": 0.16,
"target": 0.67,
"change": 0.51
},
"drd2": {
"source": 0.03,
"target": 0.95,
"change": 0.92
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutagenic... | 2 | train | seen | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:b9b2e678a5501daf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.67, "change": 9.14}, "qed": {"source": 0.26, "target": 0.73, "change": 0.47}, "drd2": {"source": 0.04, "target": 0.87, "change": 0.83}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -19.67,
"change": 9.14
},
"qed": {
"source": 0.26,
"target": 0.73,
"change": 0.47
},
"drd2": {
"source": 0.04,
"target": 0.87,
"change": 0.83
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutageni... | 2 | train | seen | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:7c7b3a1aa8cfe3ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=Cc1cc(C#N)cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 </SMILES> | {"source_smiles": "C=Cc1cc(C#N)cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c1Cl", "properties": {"plogp": {"source": 0.49, "target": 1.52, "change": 1.03}, "qed": {"source": 0.7, "target": 0.44, "change": -0.26}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.53, "target": 0.79, "change": 0.26}, "mut... | bbbp+drd2+plogp | C=Cc1cc(C#N)cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c1Cl | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 | {
"plogp": {
"source": 0.49,
"target": 1.52,
"change": 1.03
},
"qed": {
"source": 0.7,
"target": 0.44,
"change": -0.26
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.53,
"target": 0.79,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:29cd21361db33855 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> CN(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1", "properties": {"plogp": {"source": -0.39, "target": 1.0, "change": 1.39}, "qed": {"source": 0.56, "target": 0.53, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.61, "change": 0.6}, "bbbp": {"source": 0.53, "target": 0.84, "change": 0.31}, "mutagenicity": ... | bbbp+drd2+plogp | OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | CN(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | {
"plogp": {
"source": -0.39,
"target": 1,
"change": 1.39
},
"qed": {
"source": 0.56,
"target": 0.53,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.61,
"change": 0.6
},
"bbbp": {
"source": 0.53,
"target": 0.84,
"change": 0.31
},
"mutagenicity"... | 1 | train | seen | CN(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:5cf129575ce95d68 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC=C(C)CN1CC(NC(=O)c2cnc(O)cn2)CC1C(=O)NCC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> CC=C(C)CN1CC(NC(=O)c2ccc(F)c(F)c2)CC1C(=O)NCC </SMILES> | {"source_smiles": "CC=C(C)CN1CC(NC(=O)c2cnc(O)cn2)CC1C(=O)NCC", "properties": {"plogp": {"source": -2.12, "target": -0.25, "change": 1.87}, "qed": {"source": 0.65, "target": 0.76, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.5, "target": 0.97, "change": 0.47}, "mutagen... | bbbp+drd2+plogp | CC=C(C)CN1CC(NC(=O)c2cnc(O)cn2)CC1C(=O)NCC | CC=C(C)CN1CC(NC(=O)c2ccc(F)c(F)c2)CC1C(=O)NCC | {
"plogp": {
"source": -2.12,
"target": -0.25,
"change": 1.87
},
"qed": {
"source": 0.65,
"target": 0.76,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.5,
"target": 0.97,
"change": 0.47
},
"mutagenici... | 2 | train | seen | CC=C(C)CN1CC(NC(=O)c2ccc(F)c(F)c2)CC1C(=O)NCC | bbbp+drd2+plogp |
mumoinstruct:train:d8283ab4b9bc13af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.82, "target": 0.84, "change": 1.66}, "qed": {"source": 0.61, "target": 0.55, "change": -0.06}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.44, "target": 0.76, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.84,
"change": 1.66
},
"qed": {
"source": 0.61,
"target": 0.55,
"change": -0.06
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.44,
"target": 0.76,
"change": 0.32
},
"mutagenic... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:67e86ff1a6082311 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCC(n2nnc3cnc4[nH]ccc4c32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> c1ccc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)cc1 </SMILES> | {"source_smiles": "NC1CCC(n2nnc3cnc4[nH]ccc4c32)CC1", "properties": {"plogp": {"source": -0.15, "target": 1.31, "change": 1.46}, "qed": {"source": 0.69, "target": 0.63, "change": -0.06}, "drd2": {"source": 0.04, "target": 0.6, "change": 0.56}, "bbbp": {"source": 0.61, "target": 0.91, "change": 0.3}, "mutagenicity": {"s... | bbbp+drd2+plogp | NC1CCC(n2nnc3cnc4[nH]ccc4c32)CC1 | c1ccc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)cc1 | {
"plogp": {
"source": -0.15,
"target": 1.31,
"change": 1.46
},
"qed": {
"source": 0.69,
"target": 0.63,
"change": -0.06
},
"drd2": {
"source": 0.04,
"target": 0.6,
"change": 0.56
},
"bbbp": {
"source": 0.61,
"target": 0.91,
"change": 0.3
},
"mutagenicit... | 5 | train | seen | c1ccc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:642d8a52c6095d43 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(c4cc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(c4cc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.23, "target": 0.58, "change": 1.81}, "qed": {"source": 0.6, "target": 0.66, "change": 0.06}, "drd2": {"source": 0.01, "target": 0.51, "change": 0.5}, "bbbp": {"source": 0.47, "target": 0.71, "change": 0... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(c4cc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.23,
"target": 0.58,
"change": 1.81
},
"qed": {
"source": 0.6,
"target": 0.66,
"change": 0.06
},
"drd2": {
"source": 0.01,
"target": 0.51,
"change": 0.5
},
"bbbp": {
"source": 0.47,
"target": 0.71,
"change": 0.24
},
"mutagenicity... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:55cc4c2083b724ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)NC(=O)COc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CC(C)NC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O </SMILES> | {"source_smiles": "CC(C)NC(=O)COc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O", "properties": {"plogp": {"source": -1.58, "target": 1.05, "change": 2.63}, "qed": {"source": 0.72, "target": 0.74, "change": 0.02}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.5, "target": 0.91, "change": 0.41}, "mut... | bbbp+drd2+plogp | CC(C)NC(=O)COc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O | CC(C)NC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O | {
"plogp": {
"source": -1.58,
"target": 1.05,
"change": 2.63
},
"qed": {
"source": 0.72,
"target": 0.74,
"change": 0.02
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.5,
"target": 0.91,
"change": 0.41
},
"mutagenicity":... | 4 | train | seen | CC(C)NC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O | bbbp+drd2+plogp |
mumoinstruct:train:d3e942e8570e46f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CN1CC[NH+](CCCO)CC1)C1CCCc2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> CN(C(=O)CN1CCN(c2ccccc2F)CC1)C1CCCc2ccccc21 </SMILES> | {"source_smiles": "CN(C(=O)CN1CC[NH+](CCCO)CC1)C1CCCc2ccccc21", "properties": {"plogp": {"source": -2.53, "target": 1.41, "change": 3.94}, "qed": {"source": 0.77, "target": 0.81, "change": 0.04}, "drd2": {"source": 0.1, "target": 0.98, "change": 0.88}, "bbbp": {"source": 0.6, "target": 1.0, "change": 0.4}, "mutagenicit... | bbbp+drd2+plogp | CN(C(=O)CN1CC[NH+](CCCO)CC1)C1CCCc2ccccc21 | CN(C(=O)CN1CCN(c2ccccc2F)CC1)C1CCCc2ccccc21 | {
"plogp": {
"source": -2.53,
"target": 1.41,
"change": 3.94
},
"qed": {
"source": 0.77,
"target": 0.81,
"change": 0.04
},
"drd2": {
"source": 0.1,
"target": 0.98,
"change": 0.88
},
"bbbp": {
"source": 0.6,
"target": 1,
"change": 0.4
},
"mutagenicity": {... | 0 | train | seen | CN(C(=O)CN1CCN(c2ccccc2F)CC1)C1CCCc2ccccc21 | bbbp+drd2+plogp |
mumoinstruct:train:f824d465c1393ea6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> OC(CN1CCN(Cc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -1.42, "target": 0.25, "change": 1.67}, "qed": {"source": 0.83, "target": 0.62, "change": -0.21}, "drd2": {"source": 0.04, "target": 0.53, "change": 0.49}, "bbbp": {"source": 0.67, "target": 0.88, "change": 0.21}, "mutagenicity"... | bbbp+drd2+plogp | OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F | OC(CN1CCN(Cc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -1.42,
"target": 0.25,
"change": 1.67
},
"qed": {
"source": 0.83,
"target": 0.62,
"change": -0.21
},
"drd2": {
"source": 0.04,
"target": 0.53,
"change": 0.49
},
"bbbp": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"mutagenic... | 1 | train | seen | OC(CN1CCN(Cc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:1ccb6fff45932a9d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> Clc1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 2.97, "change": 1.99}, "qed": {"source": 0.48, "target": 0.37, "change": -0.11}, "drd2": {"source": 0.22, "target": 0.92, "change": 0.7}, "bbbp": {"source": 0.73, "target": 0.95, "change": 0.22}, "mutagen... | bbbp+drd2+plogp | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1 | {
"plogp": {
"source": 0.98,
"target": 2.97,
"change": 1.99
},
"qed": {
"source": 0.48,
"target": 0.37,
"change": -0.11
},
"drd2": {
"source": 0.22,
"target": 0.92,
"change": 0.7
},
"bbbp": {
"source": 0.73,
"target": 0.95,
"change": 0.22
},
"mutagenicit... | 5 | train | seen | Clc1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:7208d8ac10bff729 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 </SMILES> | {"source_smiles": "CNCC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1", "properties": {"plogp": {"source": 0.09, "target": 1.27, "change": 1.18}, "qed": {"source": 0.87, "target": 0.88, "change": 0.01}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.48, "target": 0.68, "change": 0.2}, "mutage... | bbbp+drd2+plogp | CNCC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1 | CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 | {
"plogp": {
"source": 0.09,
"target": 1.27,
"change": 1.18
},
"qed": {
"source": 0.87,
"target": 0.88,
"change": 0.01
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"mutagenicity... | 0 | train | seen | CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e9341d29a805c633 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ncccc6c5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.39, "target": 3.67, "change": 1.28}, "qed": {"source": 0.25, "target": 0.33, "change": 0.08}, "drd2": {"source": 0.05, "target": 0.55, "change": 0.5}, "bbbp": {"source": 0.5, "t... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ncccc6c5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2.39,
"target": 3.67,
"change": 1.28
},
"qed": {
"source": 0.25,
"target": 0.33,
"change": 0.08
},
"drd2": {
"source": 0.05,
"target": 0.55,
"change": 0.5
},
"bbbp": {
"source": 0.5,
"target": 0.79,
"change": 0.29
},
"mutagenicity"... | 1 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ncccc6c5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:f4096bd4a3d3077a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CC2CCC(C1)N2)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CN(C)CCN1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)CC1 </SMILES> | {"source_smiles": "O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CC2CCC(C1)N2)C1CC1", "properties": {"plogp": {"source": 1.31, "target": 2.99, "change": 1.68}, "qed": {"source": 0.38, "target": 0.35, "change": -0.03}, "drd2": {"source": 0.07, "target": 0.64, "change": 0.57}, "bbbp": {"source": 0.67, "target": 0.91, "chang... | bbbp+drd2+plogp | O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CC2CCC(C1)N2)C1CC1 | CN(C)CCN1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)CC1 | {
"plogp": {
"source": 1.31,
"target": 2.99,
"change": 1.68
},
"qed": {
"source": 0.38,
"target": 0.35,
"change": -0.03
},
"drd2": {
"source": 0.07,
"target": 0.64,
"change": 0.57
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenici... | 2 | train | seen | CN(C)CCN1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:8c9c0a0e5ddf0a46 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCNCC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12", "properties": {"plogp": {"source": 0.69, "target": 1.74, "change": 1.05}, "qed": {"source": 0.48, "target": 0.77, "change": 0.29}, "drd2": {"source": 0.26, "target": 0.56, "change": 0.3}, "bbbp": {"source": 0.71, "target": 0.94, "change": 0.23}, "m... | bbbp+drd2+plogp | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCNCC3)cc12 | {
"plogp": {
"source": 0.69,
"target": 1.74,
"change": 1.05
},
"qed": {
"source": 0.48,
"target": 0.77,
"change": 0.29
},
"drd2": {
"source": 0.26,
"target": 0.56,
"change": 0.3
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity... | 5 | train | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCNCC3)cc12 | bbbp+drd2+plogp |
mumoinstruct:train:6b9f47321d9b26dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1OC(CO)CN1c1ccc(-c2ccc3c(c2)OCC2C(CO)OC(=O)N32)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CCN1CCN(c2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)CC1 </SMILES> | {"source_smiles": "O=C1OC(CO)CN1c1ccc(-c2ccc3c(c2)OCC2C(CO)OC(=O)N32)cn1", "properties": {"plogp": {"source": -1.7, "target": -0.57, "change": 1.13}, "qed": {"source": 0.77, "target": 0.83, "change": 0.06}, "drd2": {"source": 0.0, "target": 0.42, "change": 0.42}, "bbbp": {"source": 0.37, "target": 0.61, "change": 0.24}... | bbbp+drd2+plogp | O=C1OC(CO)CN1c1ccc(-c2ccc3c(c2)OCC2C(CO)OC(=O)N32)cn1 | CCN1CCN(c2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)CC1 | {
"plogp": {
"source": -1.7,
"target": -0.57,
"change": 1.13
},
"qed": {
"source": 0.77,
"target": 0.83,
"change": 0.06
},
"drd2": {
"source": 0,
"target": 0.42,
"change": 0.42
},
"bbbp": {
"source": 0.37,
"target": 0.61,
"change": 0.24
},
"mutagenicity"... | 5 | train | seen | CCN1CCN(c2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d24403df110285a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CN=C(NCC2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> COCCNCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 </SMILES> | {"source_smiles": "O=C1CN=C(NCC2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)N1", "properties": {"plogp": {"source": -0.28, "target": 1.06, "change": 1.34}, "qed": {"source": 0.82, "target": 0.75, "change": -0.07}, "drd2": {"source": 0.01, "target": 0.75, "change": 0.74}, "bbbp": {"source": 0.69, "target": 0.96, "change": 0.27},... | bbbp+drd2+plogp | O=C1CN=C(NCC2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)N1 | COCCNCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | {
"plogp": {
"source": -0.28,
"target": 1.06,
"change": 1.34
},
"qed": {
"source": 0.82,
"target": 0.75,
"change": -0.07
},
"drd2": {
"source": 0.01,
"target": 0.75,
"change": 0.74
},
"bbbp": {
"source": 0.69,
"target": 0.96,
"change": 0.27
},
"mutagenic... | 1 | train | seen | COCCNCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | bbbp+drd2+plogp |
mumoinstruct:train:74c5ab4e5939ce8f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(c3cc[nH]n3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(c3cc[nH]n3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.13, "target": 1.81, "change": 1.68}, "qed": {"source": 0.75, "target": 0.75, "change": 0.0}, "drd2": {"source": 0.07, "target": 0.51, "change": 0.44}, "bbbp": {"source": 0.45, "target": 0.86, "change": 0.41}, "mutage... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(c3cc[nH]n3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.13,
"target": 1.81,
"change": 1.68
},
"qed": {
"source": 0.75,
"target": 0.75,
"change": 0
},
"drd2": {
"source": 0.07,
"target": 0.51,
"change": 0.44
},
"bbbp": {
"source": 0.45,
"target": 0.86,
"change": 0.41
},
"mutagenicity":... | 1 | train | seen | O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:d3c1499ce84c5781 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNCCO4)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNCCO4)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.26, "target": 0.95, "change": 1.21}, "qed": {"source": 0.53, "target": 0.53, "change": 0.0}, "drd2": {"source": 0.08, "target": 0.31, "change": 0.23}, "bbbp": {"source": 0.58, "target": 0.82, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNCCO4)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.26,
"target": 0.95,
"change": 1.21
},
"qed": {
"source": 0.53,
"target": 0.53,
"change": 0
},
"drd2": {
"source": 0.08,
"target": 0.31,
"change": 0.23
},
"bbbp": {
"source": 0.58,
"target": 0.82,
"change": 0.24
},
"mutagenicity"... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:9a5f04621c311bd7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": -0.22, "target": 1.2, "change": 1.42}, "qed": {"source": 0.89, "target": 0.88, "change": -0.01}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.39, "target": 0.7, "change": 0.31}, "mutage... | bbbp+drd2+plogp | NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.22,
"target": 1.2,
"change": 1.42
},
"qed": {
"source": 0.89,
"target": 0.88,
"change": -0.01
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.39,
"target": 0.7,
"change": 0.31
},
"mutagenicit... | 0 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:fc16ca57ce63a8a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1Cl", "properties": {"plogp": {"source": 2.21, "target": 3.34, "change": 1.13}, "qed": {"source": 0.68, "target": 0.44, "change": -0.24}, "drd2": {"source": 0.1, "target": 0.32, "change": 0.22}, "bbbp": {"source": 0.69, "target": 0.9, "change": 0.21}, "mut... | bbbp+drd2+plogp | CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1Cl | CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": 2.21,
"target": 3.34,
"change": 1.13
},
"qed": {
"source": 0.68,
"target": 0.44,
"change": -0.24
},
"drd2": {
"source": 0.1,
"target": 0.32,
"change": 0.22
},
"bbbp": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"mutagenicity... | 5 | train | seen | CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(C(F)(F)F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:260779acc9c4cb2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)NC3CCS(=O)(=O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)NC3CCS(=O)(=O)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.44, "target": 1.06, "change": 1.5}, "qed": {"source": 0.55, "target": 0.56, "change": 0.01}, "drd2": {"source": 0.01, "target": 0.57, "change": 0.56}, "bbbp": {"source": 0.63, "target": 0.86, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)NC3CCS(=O)(=O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.44,
"target": 1.06,
"change": 1.5
},
"qed": {
"source": 0.55,
"target": 0.56,
"change": 0.01
},
"drd2": {
"source": 0.01,
"target": 0.57,
"change": 0.56
},
"bbbp": {
"source": 0.63,
"target": 0.86,
"change": 0.23
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:63628d21dc2ccced | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> Cc1cccc(CN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 </SMILES> | {"source_smiles": "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -0.69, "target": 0.34, "change": 1.03}, "qed": {"source": 0.75, "target": 0.63, "change": -0.12}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.67, "target": 0.9, "change": 0.23}, "mutagenicity": ... | bbbp+drd2+plogp | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | Cc1cccc(CN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 | {
"plogp": {
"source": -0.69,
"target": 0.34,
"change": 1.03
},
"qed": {
"source": 0.75,
"target": 0.63,
"change": -0.12
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagenici... | 2 | train | seen | Cc1cccc(CN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:ecdbb5c86c4ceed2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N(C)CCO)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N(C)CCO)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.28, "target": 1.48, "change": 1.2}, "qed": {"source": 0.62, "target": 0.51, "change": -0.11}, "drd2": {"source": 0.0, "target": 0.4, "change": 0.4}, "bbbp": {"source": 0.48, "target": 0.72, "change": 0.24}, "m... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N(C)CCO)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.28,
"target": 1.48,
"change": 1.2
},
"qed": {
"source": 0.62,
"target": 0.51,
"change": -0.11
},
"drd2": {
"source": 0,
"target": 0.4,
"change": 0.4
},
"bbbp": {
"source": 0.48,
"target": 0.72,
"change": 0.24
},
"mutagenicity": {... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:5e8f2072df25ae71 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> COCCN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1", "properties": {"plogp": {"source": 1.67, "target": 2.98, "change": 1.31}, "qed": {"source": 0.54, "target": 0.37, "change": -0.17}, "drd2": {"source": 0.04, "target": 0.48, "change": 0.44}, "bbbp": {"source": 0.64, "target": 0.86, "change": 0.22}, "... | bbbp+drd2+plogp | OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 | COCCN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 1.67,
"target": 2.98,
"change": 1.31
},
"qed": {
"source": 0.54,
"target": 0.37,
"change": -0.17
},
"drd2": {
"source": 0.04,
"target": 0.48,
"change": 0.44
},
"bbbp": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"mutagenici... | 5 | train | seen | COCCN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:00f02bfb29008e92 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1n(C2CCOC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> O=c1n(C2CCN(CC(F)(F)F)CC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "O=c1n(C2CCOC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1", "properties": {"plogp": {"source": 0.82, "target": 2.04, "change": 1.22}, "qed": {"source": 0.49, "target": 0.36, "change": -0.13}, "drd2": {"source": 0.02, "target": 0.38, "change": 0.36}, "bbbp": {"source": 0.56, "target": 0.81, "change": 0.... | bbbp+drd2+plogp | O=c1n(C2CCOC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1 | O=c1n(C2CCN(CC(F)(F)F)CC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1 | {
"plogp": {
"source": 0.82,
"target": 2.04,
"change": 1.22
},
"qed": {
"source": 0.49,
"target": 0.36,
"change": -0.13
},
"drd2": {
"source": 0.02,
"target": 0.38,
"change": 0.36
},
"bbbp": {
"source": 0.56,
"target": 0.81,
"change": 0.25
},
"mutagenici... | 1 | train | seen | O=c1n(C2CCN(CC(F)(F)F)CC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:728652095d60f9f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)cc21", "properties": {"plogp": {"source": -0.08, "target": 1.67, "change": 1.75}, "qed": {"source": 0.89, "target": 0.7, "change": -0.19}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.35, "target": 0.56, "change": 0.21}, "mutag... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -0.08,
"target": 1.67,
"change": 1.75
},
"qed": {
"source": 0.89,
"target": 0.7,
"change": -0.19
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.35,
"target": 0.56,
"change": 0.21
},
"mutagenicity"... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:36312c0ff7a34810 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21", "properties": {"plogp": {"source": -1.79, "target": 0.49, "change": 2.28}, "qed": {"source": 0.59, "target": 0.65, "change": 0.06}, "drd2": {"source": 0.0, "target": 0.58, "change": 0.58}, "bbbp": {"source": 0.49, "target": 0.83, "cha... | bbbp+drd2+plogp | CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.79,
"target": 0.49,
"change": 2.28
},
"qed": {
"source": 0.59,
"target": 0.65,
"change": 0.06
},
"drd2": {
"source": 0,
"target": 0.58,
"change": 0.58
},
"bbbp": {
"source": 0.49,
"target": 0.83,
"change": 0.34
},
"mutagenicity"... | 4 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:71de7e5af9617f0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(C(=O)OC(C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC(C(=O)OC(C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(C)C", "properties": {"plogp": {"source": -0.42, "target": 0.9, "change": 1.32}, "qed": {"source": 0.39, "target": 0.91, "change": 0.52}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.33, "target": 0.55... | bbbp+drd2+plogp | CNC(C(=O)OC(C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(C)C | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.42,
"target": 0.9,
"change": 1.32
},
"qed": {
"source": 0.39,
"target": 0.91,
"change": 0.52
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.33,
"target": 0.55,
"change": 0.22
},
"mutagenicit... | 1 | train | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:73838a7f0d308028 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)COC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.82, "target": 0.18, "change": 1.0}, "qed": {"source": 0.61, "target": 0.52, "change": -0.09}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.44, "target": 0.68, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)COC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.18,
"change": 1
},
"qed": {
"source": 0.61,
"target": 0.52,
"change": -0.09
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.44,
"target": 0.68,
"change": 0.24
},
"mutagenicity... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)COC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:5503eb981d0bec95 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CCN1", "properties": {"plogp": {"source": 0.57, "target": 1.7, "change": 1.13}, "qed": {"source": 0.69, "target": 0.65, "change": -0.04}, "drd2": {"source": 0.11, "target": 0.61, "change": 0.5}, "bbbp": {"source": 0.41, "target": 0.61, "change": 0.2}, ... | bbbp+drd2+plogp | CCC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CCN1 | CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 | {
"plogp": {
"source": 0.57,
"target": 1.7,
"change": 1.13
},
"qed": {
"source": 0.69,
"target": 0.65,
"change": -0.04
},
"drd2": {
"source": 0.11,
"target": 0.61,
"change": 0.5
},
"bbbp": {
"source": 0.41,
"target": 0.61,
"change": 0.2
},
"mutagenicity"... | 4 | train | seen | CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4b3fd0900a684e7f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nc(Cn3ccnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition ... | <SMILES> COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nc(Cn3ccnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1", "properties": {"plogp": {"source": 0.83, "target": 2.06, "change": 1.23}, "qed": {"source": 0.3, "target": 0.34, "change": 0.04}, "drd2": {"source": 0.06, "target": 0.27, "change": 0.21}, "bbbp": {"source": 0.33, "target": 0.6... | bbbp+drd2+plogp | COc1ccc(-n2nc(Cn3ccnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | {
"plogp": {
"source": 0.83,
"target": 2.06,
"change": 1.23
},
"qed": {
"source": 0.3,
"target": 0.34,
"change": 0.04
},
"drd2": {
"source": 0.06,
"target": 0.27,
"change": 0.21
},
"bbbp": {
"source": 0.33,
"target": 0.62,
"change": 0.29
},
"mutagenicity... | 1 | train | seen | COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:a281f8dfb245e1a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccccc5C(F)(F)F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.1, "target": 1.83, "change": 1.73}, "qed": {"source": 0.51, "target": 0.36, "change": -0.15}, "drd2": {"source": 0.16, "target": 0.42, "change": 0.26}, "bbbp": {"source": 0.71, "target": 0.92, "change": ... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccccc5C(F)(F)F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.83,
"change": 1.73
},
"qed": {
"source": 0.51,
"target": 0.36,
"change": -0.15
},
"drd2": {
"source": 0.16,
"target": 0.42,
"change": 0.26
},
"bbbp": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccccc5C(F)(F)F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:7adbdaeaedbcac81 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CCCN1CCNCC1)(c1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> OC(CCCN1CCN(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 </SMILES> | {"source_smiles": "OC(CCCN1CCNCC1)(c1ccccc1)c1ccccc1", "properties": {"plogp": {"source": 1.34, "target": 2.82, "change": 1.48}, "qed": {"source": 0.86, "target": 0.65, "change": -0.21}, "drd2": {"source": 0.2, "target": 0.92, "change": 0.72}, "bbbp": {"source": 0.72, "target": 0.95, "change": 0.23}, "mutagenicity": {"... | bbbp+drd2+plogp | OC(CCCN1CCNCC1)(c1ccccc1)c1ccccc1 | OC(CCCN1CCN(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 | {
"plogp": {
"source": 1.34,
"target": 2.82,
"change": 1.48
},
"qed": {
"source": 0.86,
"target": 0.65,
"change": -0.21
},
"drd2": {
"source": 0.2,
"target": 0.92,
"change": 0.72
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutagenicit... | 1 | train | seen | OC(CCCN1CCN(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:f686423288b8c92b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 </SMILES> | {"source_smiles": "OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1", "properties": {"plogp": {"source": -4.19, "target": -2.79, "change": 1.4}, "qed": {"source": 0.52, "target": 0.71, "change": 0.19}, "drd2": {"source": 0.46, "target": 0.96, "change": 0.5}, "bbbp": {"source": 0.12, "target": 0.53, "change": 0.41}, "mutag... | bbbp+drd2+plogp | OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | {
"plogp": {
"source": -4.19,
"target": -2.79,
"change": 1.4
},
"qed": {
"source": 0.52,
"target": 0.71,
"change": 0.19
},
"drd2": {
"source": 0.46,
"target": 0.96,
"change": 0.5
},
"bbbp": {
"source": 0.12,
"target": 0.53,
"change": 0.41
},
"mutagenicit... | 2 | train | seen | CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:759180aa7bc2582b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.35, "target": 1.31, "change": 1.66}, "qed": {"source": 0.67, "target": 0.84, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.54, "change": 0.48}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutag... | bbbp+drd2+plogp | COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.35,
"target": 1.31,
"change": 1.66
},
"qed": {
"source": 0.67,
"target": 0.84,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.54,
"change": 0.48
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenici... | 0 | train | seen | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+plogp |
mumoinstruct:train:339a4a4d90817df1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 0.97, "change": 1.29}, "qed": {"source": 0.47, "target": 0.49, "change": 0.02}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.49, "target": 0.73, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 0.97,
"change": 1.29
},
"qed": {
"source": 0.47,
"target": 0.49,
"change": 0.02
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.49,
"target": 0.73,
"change": 0.24
},
"mutagenici... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:f4a56a0ed395227d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC3=O)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1 </SMILES> | {"source_smiles": "Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC3=O)nc1", "properties": {"plogp": {"source": 0.7, "target": 2.06, "change": 1.36}, "qed": {"source": 0.43, "target": 0.44, "change": 0.01}, "drd2": {"source": 0.0, "target": 0.67, "change": 0.67}, "bbbp": {"source": 0.17, "target": 0.72, "change": 0.55}, "... | bbbp+drd2+plogp | Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC3=O)nc1 | Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1 | {
"plogp": {
"source": 0.7,
"target": 2.06,
"change": 1.36
},
"qed": {
"source": 0.43,
"target": 0.44,
"change": 0.01
},
"drd2": {
"source": 0,
"target": 0.67,
"change": 0.67
},
"bbbp": {
"source": 0.17,
"target": 0.72,
"change": 0.55
},
"mutagenicity": ... | 1 | train | seen | Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:22bfdf0247f7b813 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -3.29, "target": -0.27, "change": 3.02}, "qed": {"source": 0.35, "target": 0.79, "change": 0.44}, "drd2": {"source": 0.04, "target": 0.27, "change": 0.23}, "bbbp": {"source": 0.16, "target": 0.52, "ch... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -3.29,
"target": -0.27,
"change": 3.02
},
"qed": {
"source": 0.35,
"target": 0.79,
"change": 0.44
},
"drd2": {
"source": 0.04,
"target": 0.27,
"change": 0.23
},
"bbbp": {
"source": 0.16,
"target": 0.52,
"change": 0.36
},
"mutagenic... | 5 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:096254680741d03b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octa... | <SMILES> OC12Cc3c([nH]c4ccccc34)C3Oc4cccc5c4C31CCN(CC1CC1)C2C5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -27.99, "target": -18.7, "change": 9.29}, "qed": {"source": 0.29, "target": 0.69, "change": 0.4}, "drd2": {"source": 0.03, "target": 0.97, "change": 0.94}, "bbbp": {"sourc... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | OC12Cc3c([nH]c4ccccc34)C3Oc4cccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -27.99,
"target": -18.7,
"change": 9.29
},
"qed": {
"source": 0.29,
"target": 0.69,
"change": 0.4
},
"drd2": {
"source": 0.03,
"target": 0.97,
"change": 0.94
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenic... | 0 | train | seen | OC12Cc3c([nH]c4ccccc34)C3Oc4cccc5c4C31CCN(CC1CC1)C2C5 | bbbp+drd2+plogp |
mumoinstruct:train:ab7335b8d84c28f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCCN4CCC(C)CC4)cc3)c(=O)c2cc1OCC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CC1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1 </SMILES> | {"source_smiles": "CCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCCN4CCC(C)CC4)cc3)c(=O)c2cc1OCC", "properties": {"plogp": {"source": 1.53, "target": 2.58, "change": 1.05}, "qed": {"source": 0.37, "target": 0.34, "change": -0.03}, "drd2": {"source": 0.02, "target": 0.29, "change": 0.27}, "bbbp": {"source": 0.59, "target": 0.88, "ch... | bbbp+drd2+plogp | CCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCCN4CCC(C)CC4)cc3)c(=O)c2cc1OCC | CC1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1 | {
"plogp": {
"source": 1.53,
"target": 2.58,
"change": 1.05
},
"qed": {
"source": 0.37,
"target": 0.34,
"change": -0.03
},
"drd2": {
"source": 0.02,
"target": 0.29,
"change": 0.27
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenici... | 1 | train | seen | CC1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:41da3fde265b9cb4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O", "properties": {"plogp": {"source": -1.93, "target": 0.32, "change": 2.25}, "qed": {"source": 0.36, "target": 0.9, "change": 0.54}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.26, "target": 0.82, "change... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.93,
"target": 0.32,
"change": 2.25
},
"qed": {
"source": 0.36,
"target": 0.9,
"change": 0.54
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.26,
"target": 0.82,
"change": 0.56
},
"mutagenicit... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+plogp |
mumoinstruct:train:75c6050ab3236166 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCNCC5)cc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.22, "target": 1.01, "change": 1.23}, "qed": {"source": 0.48, "target": 0.5, "change": 0.02}, "drd2": {"source": 0.14, "target": 0.7, "change": 0.56}, "bbbp": {"source": 0.19, "target": 0.51, "change... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCNCC5)cc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.22,
"target": 1.01,
"change": 1.23
},
"qed": {
"source": 0.48,
"target": 0.5,
"change": 0.02
},
"drd2": {
"source": 0.14,
"target": 0.7,
"change": 0.56
},
"bbbp": {
"source": 0.19,
"target": 0.51,
"change": 0.32
},
"mutagenicity... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCNCC5)cc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:dcf88bb9f0e4fac9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-w... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.97, "change": 3.06}, "qed": {"source": 0.25, "target": 0.58, "change": 0.33}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source":... | bbbp+drd2+plogp | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.97,
"change": 3.06
},
"qed": {
"source": 0.25,
"target": 0.58,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagen... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:10a7c6ded8a7cf35 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ccccn4)c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.63, "target": 2.3, "change": 1.67}, "qed": {"source": 0.37, "target": 0.26, "change": -0.11}, "drd2": {"source": 0.06, "target": 0.4, "change": 0.34}, "bbbp": {"source": 0.39, "target": 0.71, "cha... | bbbp+drd2+plogp | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ccccn4)c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.63,
"target": 2.3,
"change": 1.67
},
"qed": {
"source": 0.37,
"target": 0.26,
"change": -0.11
},
"drd2": {
"source": 0.06,
"target": 0.4,
"change": 0.34
},
"bbbp": {
"source": 0.39,
"target": 0.71,
"change": 0.32
},
"mutagenicity... | 1 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ccccn4)c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:d1607077f772de2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.04, "change": 9.77}, "qed": {"source": 0.26, "target": 0.66, "change": 0.4}, "drd2": {"source": 0.04, "target": 0.95, "change": 0.91}, "bbbp": {"source": 0.5... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -19.04,
"change": 9.77
},
"qed": {
"source": 0.26,
"target": 0.66,
"change": 0.4
},
"drd2": {
"source": 0.04,
"target": 0.95,
"change": 0.91
},
"bbbp": {
"source": 0.57,
"target": 0.98,
"change": 0.41
},
"mutageni... | 0 | train | seen | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:4d8a4b6483e81f7b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCCNCCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCCNCCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1", "properties": {"plogp": {"source": -25.79, "target": -10.32, "change": 15.47}, "qed": {"source": 0.37, "target": 0.84, "change": 0.47}, "drd2": {"source": 0.1, "target": 0.47, "change": 0.37}, "bbbp": {"source": 0.68, "target": 0.93, "change": ... | bbbp+drd2+plogp | Clc1ccc2c(N3CCCNCCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1 | Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 | {
"plogp": {
"source": -25.79,
"target": -10.32,
"change": 15.47
},
"qed": {
"source": 0.37,
"target": 0.84,
"change": 0.47
},
"drd2": {
"source": 0.1,
"target": 0.47,
"change": 0.37
},
"bbbp": {
"source": 0.68,
"target": 0.93,
"change": 0.25
},
"mutagen... | 0 | train | seen | Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:ff95a46877345995 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)O)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)O)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.1, "target": 0.58, "change": 1.68}, "qed": {"source": 0.63, "target": 0.66, "change": 0.03}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.46, "target": 0.71, "change": 0... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)O)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.1,
"target": 0.58,
"change": 1.68
},
"qed": {
"source": 0.63,
"target": 0.66,
"change": 0.03
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.46,
"target": 0.71,
"change": 0.25
},
"mutagenicity":... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:8933539c25839f53 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(OCCO)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> O=C(Nc1cccc(-c2nccs2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1 </SMILES> | {"source_smiles": "O=C(OCCO)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1", "properties": {"plogp": {"source": 2.1, "target": 3.4, "change": 1.3}, "qed": {"source": 0.34, "target": 0.27, "change": -0.07}, "drd2": {"source": 0.07, "target": 0.3, "change": 0.23}, "bbbp": {"source": 0.43, "target": 0.75, "change": 0.... | bbbp+drd2+plogp | O=C(OCCO)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1 | O=C(Nc1cccc(-c2nccs2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1 | {
"plogp": {
"source": 2.1,
"target": 3.4,
"change": 1.3
},
"qed": {
"source": 0.34,
"target": 0.27,
"change": -0.07
},
"drd2": {
"source": 0.07,
"target": 0.3,
"change": 0.23
},
"bbbp": {
"source": 0.43,
"target": 0.75,
"change": 0.32
},
"mutagenicity":... | 0 | train | seen | O=C(Nc1cccc(-c2nccs2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1 | bbbp+drd2+plogp |
mumoinstruct:train:8ccd7f7f2780bf58 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 1.48, "change": 1.81}, "qed": {"source": 0.18, "target": 0.51, "change": 0.33}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.15, "target": 0.72, "ch... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 1.48,
"change": 1.81
},
"qed": {
"source": 0.18,
"target": 0.51,
"change": 0.33
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.15,
"target": 0.72,
"change": 0.57
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:f18f2c36f0138531 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(CO)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water p... | <SMILES> CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(CO)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1", "properties": {"plogp": {"source": 0.94, "target": 2.0, "change": 1.06}, "qed": {"source": 0.22, "target": 0.37, "change": 0.15}, "drd2": {"source": 0.08, "target": 0.31, "change": 0.23}, "bbbp": {"source": 0.31, "tar... | bbbp+drd2+plogp | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(CO)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1 | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 | {
"plogp": {
"source": 0.94,
"target": 2,
"change": 1.06
},
"qed": {
"source": 0.22,
"target": 0.37,
"change": 0.15
},
"drd2": {
"source": 0.08,
"target": 0.31,
"change": 0.23
},
"bbbp": {
"source": 0.31,
"target": 0.79,
"change": 0.48
},
"mutagenicity":... | 0 | train | seen | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:e8e5e1a9507a760b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCNC(=O)C2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCNC(=O)C2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.15, "target": -0.01, "change": 1.14}, "qed": {"source": 0.77, "target": 0.85, "change": 0.08}, "drd2": {"source": 0.0, "target": 0.65, "change": 0.65}, "bbbp": {"source": 0.7, "target": 0.91, "change": 0.21}, "mutagenicity... | bbbp+drd2+plogp | CCc1ncnc(N2CCNC(=O)C2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.15,
"target": -0.01,
"change": 1.14
},
"qed": {
"source": 0.77,
"target": 0.85,
"change": 0.08
},
"drd2": {
"source": 0,
"target": 0.65,
"change": 0.65
},
"bbbp": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"mutagenicity"... | 1 | train | seen | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d6462695f9270857 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": 0.58, "change": 1.97}, "qed": {"source": 0.72, "target": 0.66, "change": -0.06}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.29, "target": 0.71, "change": 0.42},... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": 0.58,
"change": 1.97
},
"qed": {
"source": 0.72,
"target": 0.66,
"change": -0.06
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.29,
"target": 0.71,
"change": 0.42
},
"mutagenicity... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:d56c8759b2796410 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 0.83, "change": 2.17}, "qed": {"source": 0.73, "target": 0.82, "change": 0.09}, "drd2": {"source": 0.1, "target": 0.4, "change": 0.3}, "bbbp": {"source": 0.22, "target": 0.61, "change": 0.39}, "mutag... | bbbp+drd2+plogp | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.34,
"target": 0.83,
"change": 2.17
},
"qed": {
"source": 0.73,
"target": 0.82,
"change": 0.09
},
"drd2": {
"source": 0.1,
"target": 0.4,
"change": 0.3
},
"bbbp": {
"source": 0.22,
"target": 0.61,
"change": 0.39
},
"mutagenicity"... | 0 | train | seen | C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:eb07a8b469657a2b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 </SMILES> | {"source_smiles": "CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -0.87, "target": 1.34, "change": 2.21}, "qed": {"source": 0.72, "target": 0.5, "change": -0.22}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.71, "target": 0.91, "change": 0.... | bbbp+drd2+plogp | CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 | {
"plogp": {
"source": -0.87,
"target": 1.34,
"change": 2.21
},
"qed": {
"source": 0.72,
"target": 0.5,
"change": -0.22
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicit... | 4 | train | seen | O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 | bbbp+drd2+plogp |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.